4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid

C40H38N2O12S2 — CID 158659305

IUPAC4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(=O)O)cc2)c1.COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C20H19NO6S/c1-26-17-5-2-4-15(12-17)13-21(14-18-6-3-11-27-18)28(24,25)19-9-7-16(8-10-19)20(22)23;1-26-19-7-3-2-5-16(19)13-21(14-17-6-4-12-27-17)28(24,25)18-10-8-15(9-11-18)20(22)23/h2*2-12H,13-14H2,1H3,(H,22,23)
InChIKeyICNYRRBSZMBYSI-UHFFFAOYSA-N
MW802.88 g/mol
LogP6.76
Rot. Bonds16

About 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid

4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid (PubChem CID 158659305) has the molecular formula C40H38N2O12S2 and a molecular weight of 802.88 g/mol. Its IUPAC name is 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
PubChem CID158659305
Molecular FormulaC40H38N2O12S2
Molecular Weight802.88 g/mol
Exact Mass802.19
IUPAC Name4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
SMILESCOc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(=O)O)cc2)c1.COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C20H19NO6S/c1-26-17-5-2-4-15(12-17)13-21(14-18-6-3-11-27-18)28(24,25)19-9-7-16(8-10-19)20(22)23;1-26-19-7-3-2-5-16(19)13-21(14-17-6-4-12-27-17)28(24,25)18-10-8-15(9-11-18)20(22)23/h2*2-12H,13-14H2,1H3,(H,22,23)
InChIKeyICNYRRBSZMBYSI-UHFFFAOYSA-N
XLogP6.76
TPSA194.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.88
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid (CID 158659305) is 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid is COc1cccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(=O)O)cc2)c1.COc1ccccc1CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
The InChIKey is ICNYRRBSZMBYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19NO6S/c1-26-17-5-2-4-15(12-17)13-21(14-18-6-3-11-27-18)28(24,25)19-9-7-16(8-10-19)20(22)23;1-26-19-7-3-2-5-16(19)13-21(14-17-6-4-12-27-17)28(24,25)18-10-8-15(9-11-18)20(22)23/h2*2-12H,13-14H2,1H3,(H,22,23).
What are the key properties of 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid?
4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid has a molecular weight of 802.88 g/mol, XLogP of 6.76, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid;4-[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 158659305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).